Bandgap engineering of ZnSnP 2 for high-efficiency solar cells

David O. Scanlon, Aron Walsh

Research output: Contribution to journalArticlepeer-review

105 Scopus citations


ZnSnP 2, an absorber material for solar cells, transitions from an ordered chalcopyrite to a disordered sphalerite structure at high temperatures. We investigate the electronic structure of both phases, combining a screened hybrid density functional with the special quasi-random structure method. We predict a bandgap reduction of 0.95 eV between the ordered and fully disordered materials. Experimental reports are consistent with partial disorder. Tuning of the order parameter would lead to a family of ZnSnP 2 phases with bandgaps ranging from 0.75 eV to 1.70 eV, thus providing graded solar cell absorbers from a single material system.

Original languageEnglish
Article number251911
JournalApplied Physics Letters
Issue number25
StatePublished - 18 Jun 2012


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